OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Retinal


Physiochemical Properties
Molecular Weight 284.443 nRot 5
Heavy Atom Molecular Weight 256.219 nRig 11
Exact Molecular Weight 284.214 nRing 1
Solubility: LogS -4.987 nHRing 0
Solubility: LogP 4.101 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 52.8722
nHD 0 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.358
Synth 3.258
Natural Product Likeliness 2.305
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.827
Distribution
MDCK 0.0000212
BBB 0.043
PPB 0.983511
VDSS 1.54
Metabolism
FU 0.0406955
CYP1A2-inh 0.821
CYP1A2-sub 0.949
CYP2c19-inh 0.857
CYP2c19-sub 0.917
CYP2c9-inh 0.629
CYP2c9-sub 0.995
CYP2d6-inh 0.959
CYP2d6-sub 0.95
CYP3a4-inh 0.742
CYP3a4-sub 0.241
Excretion
CL 1.25
T12 0.187
Toxicity
hERG 0.004
Ames 0.121
ROA 0.048
SkinSen 0.658
Carcinogencity 0.767
EI 0.928
Respiratory 0.945
NR-Aromatase 0.508
Antiviral Prediction
Antiviral Yes
Prediction 0.534534
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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